CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108979 (9614)

Formula C₂₄H₂₁ClN₂O₂S

MW 436.96

InChIKey KGXORSYQQWGACD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 5.7458

PSA 69.42

MR 122.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.11533

PM7_Total_Energy_ev -4637.27075

PM7_Electronic_Energy_ev -41673.81196

PM7_Dipole_Debye 2.40789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 516.17

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.6031880708119606

OPENEYE_Name methyl 2-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]acetate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)CC(=O)OC

Canonical_SMILES COC(=O)Cc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C24H21ClN2O2S/c1-29-23(28)14-17-6-8-19(9-7-17)16-30-24-26-21-4-2-3-5-22(21)27(24)15-18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3

InChI_3D 1S/C24H21ClN2O2S/c1-29-23(28)14-17-6-8-19(9-7-17)16-30-24-26-21-4-2-3-5-22(21)27(24)15-18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3

AuxInfo 1/0/N:21,1,2,9,10,3,4,5,6,7,8,11,12,22,23,24,13,14,15,18,16,17,20,19,30,25,26,27,28,29/E:(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;;;s13s20;s14;s15;s16d19;s17s19s23;d20;s20s21;s19s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.2913,-4.7027,0;7.2914,-6.4348,0;6.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2913,-4.7027,0;6.7914,-5.5688,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.8584,-6.6848,0;7.7244,-6.1848,0;7.5414,-6.8678,0;6.3583,-4.0868,0;7.2242,-3.5867,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;

Duplicates CHEMBL108979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.sdf

Formula	C₂₄H₂₁ClN₂O₂S
MW	436.96
InChIKey	KGXORSYQQWGACD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	5.7458
PSA	69.42
MR	122.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.11533
PM7_Total_Energy_ev	-4637.27075
PM7_Electronic_Energy_ev	-41673.81196
PM7_Dipole_Debye	2.40789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	516.17
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.6031880708119606
OPENEYE_Name	methyl 2-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]acetate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)CC(=O)OC
Canonical_SMILES	COC(=O)Cc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C24H21ClN2O2S/c1-29-23(28)14-17-6-8-19(9-7-17)16-30-24-26-21-4-2-3-5-22(21)27(24)15-18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3
InChI_3D	1S/C24H21ClN2O2S/c1-29-23(28)14-17-6-8-19(9-7-17)16-30-24-26-21-4-2-3-5-22(21)27(24)15-18-10-12-20(25)13-11-18/h2-13H,14-16H2,1H3
AuxInfo	1/0/N:21,1,2,9,10,3,4,5,6,7,8,11,12,22,23,24,13,14,15,18,16,17,20,19,30,25,26,27,28,29/E:(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;;;s13s20;s14;s15;s16d19;s17s19s23;d20;s20s21;s19s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.2913,-4.7027,0;7.2914,-6.4348,0;6.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2913,-4.7027,0;6.7914,-5.5688,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.8584,-6.6848,0;7.7244,-6.1848,0;7.5414,-6.8678,0;6.3583,-4.0868,0;7.2242,-3.5867,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;
Duplicates	CHEMBL108979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108979.sdf